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CAS 1388049-36-2 4-Oxo-1,2,3,4-tetrahydroquinoline-6-carbonitrile molecular structure lightbox
CAS RN: 1388049-36-2

4-Oxo-1,2,3,4-tetrahydroquinoline-6-carbonitrile

  • Product code: SSC-048839
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 1g, 0.25g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1388049-36-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 5 In Stock Beijing Inquiry
1g ≥97% 4 In Stock Shenzhen Inquiry
0.25g ≥97% 3 In Stock Hong Kong Inquiry
5g ≥97% 2 In Stock Hong Kong Inquiry

1388049-36-2 / 4-oxo-2,3-dihydro-1H-quinoline-6-carbonitrile

Standard CAS: 1388049-36-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1388049-36-2
Multi CAS
No
Molecular Formula
C10H8N2O
Molecular Weight
172.180000
Exact Mass
172.063663
SMILES
C1CNC2=C(C1=O)C=C(C=C2)C#N
InChI
InChI=1S/C10H8N2O/c11-6-7-1-2-9-8(5-7)10(13)3-4-12-9/h1-2,5,12H,3-4H2
InChIKey
TXOYHNMZAVXDIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.59
TPSA
52.89

LogP / Solubility

WLOGP
1.56
MLOGP
1.37
XLogP3
1.1
Consensus LogP
1.34
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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